Study for the stability of CO2 clathrate-hydrate using molecular dynamics simulation

被引：18
|
作者：
Hirai, S
Okazaki, K
Kuraoka, S
机构：
[1] Res. Ctr. Carbon Recycling Utiliz., Faculty of Science, Tokyo Institute of Technology, Ohokayama, Meguroku, Tokyo
[2] Dept. of Earth and Planet. Sciences, Faculty of Science, Tokyo Institute of Technology, Ohokayama, Meguroku, Tokyo
来源：
ENERGY CONVERSION AND MANAGEMENT | 1996年 / 37卷 / 6-8期
关键词：
D O I：
10.1016/0196-8904(95)00301-0
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Investigation using molecular dynamics simulation has been conducted in order to clarify the stability and to obtain the fundamental understanding of CO2 clathrate-hydrate. It was revealed from the MD simulation that the CO2 clathrate-hydrate is unstable as compared with both empty and Argon clathrate-hydrates. The reason for the unstableness is discussed based on the database obtained from the simulation. The repulsive force acting between the O atoms of CO2 and O atom in H2O consisting the cage have a destabilizing effect on the CO2 clathrate-hydrate lattice structure.
引用
收藏
页码：1087 / 1092
页数：6
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